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Compound Detail

CHEMBL4086193

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CC(C)(C)OC(=O)CCCCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086193
Phase Preclinical
Structure Type MOL
InChI Key GSCTUHJJXNVILN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

507.1
MW (Da)
5.01
ALogP
6
HBA
3
HBD
113.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31ClN4O4S
MW 507.06
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.73

Activity Summary

EC50 1 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Danio rerio
CHEMBL613963
 EC50 6.15 6.15 710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Danio rerio EC50 = 710.0 nM 6.15 Protection against neomycin-induced hair cell death in AB zebra fish larvae asse... 28992413

Literature References

PubMed DOI Target Context # Activities
28992413 10.1021/acs.jmedchem.7b00932 Danio rerio 1

Data from ChEMBL 36 via Core Engine